SiesLab

版本 1.0.3 (6.3 KB) 作者: Mohammad Abu Raihan Miah
MATLAB toolbox to read Siesta generated output files.
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更新时间 2021/11/12
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SiesLab

MATLAB codes to read Siesta [1], a Density Functional Theory (DFT) [2] calculation platform, generated files.

cube_file_read.m: reads wavefunctions from .cube file generated by Siesta
eig_file_read.m: reads eigen energies from .EIG file generated by Siesta
gnu_dat_read.m: reads band energies at specified k points from .dat file formatted and generated with gnubands.f in Siesta/Util directory. It can be used to plot E-k (energy band) diagrams or to extract band energies to perform band unfolding and so on.
kp_file_read.m: reads the list of k points from .KP file used by Siesta during DFT calculation
nc_var_read.m: reads .nc file from Siesta to read orbital specific information
out_read.m: reads the simulation details from .out file generated by Siesta after the DFT simulation

References:
[1] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón and D. Sánchez-Portal, J. Phys. Condens. Matter, 2002, 14, 2745–2779.
[2] W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965).

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引用格式

Mohammad Abu Raihan Miah (2024). SiesLab (https://github.com/raihanm90/SiesLab/releases/tag/v1.0.3), GitHub. 检索来源 .

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版本 已发布 发行说明
1.0.3

See release notes for this release on GitHub: https://github.com/raihanm90/SiesLab/releases/tag/v1.0.3
1.0.0.0

要查看或报告此来自 GitHub 的附加功能中的问题，请访问其 GitHub 仓库。
要查看或报告此来自 GitHub 的附加功能中的问题，请访问其 GitHub 仓库。